Molecule Details

MAT-POS-ea426761-8 View Submission
CC1=N/C(=C\c2sccc2C)C(=O)O1
Molecular Properties
SMILES:
CC1=N/C(=C\c2sccc2C)C(=O)O1
MW: 207.04
Fraction sp3: 0.2
HBA: 4
HBD: 0
Rotatable Bonds: 1
TPSA: 38.66
cLogP: 2.37
Covalent Warhead: ✗
Covalent Fragment: ✗
Source
MolPort: MolPort-002-926-938

Filter44_michael_acceptor2

Ester

vinyl michael acceptor1

ene_five_het_G(10)

COc1cccc(C2=N/C(=C/c3sccc3C)C(=O)O2)c1

MAT-POS-ea426761-9
0.478

View
COc1cccc(C2=N/C(=C/c3sccc3C)C(=O)O2)c1

MAT-POS-fa06b69f-1
0.478

View
O=C1OC(c2cccs2)=N/C1=C\c1ccc(N2CCOCC2)s1

MAT-POS-fa06b69f-6
0.229

View
O=C1OC(c2cccs2)=N/C1=C/n1nnc2ccc(Cl)cc21

DAR-DIA-8b715a25-5
0.226

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O=C1OC(c2cccs2)=N/C1=C/c1nc(N2CCOCC2)co1

DAR-DIA-8b715a25-12
0.224

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Cc1ccccc1C1=N/C(=C/c2ccc(N3CCOCC3)s2)C(=O)O1

DAR-DIA-8b715a25-11
0.221

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COc1cc(Cl)cc2c1nnn2/C=C1/N=C(c2cccs2)OC1=O

DAR-DIA-8b715a25-2
0.211

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COc1cc(Cl)cc2c1ccn2/C=C1/N=C(c2cccs2)OC1=O

DAR-DIA-8b715a25-6
0.211

View
O=C1OC(c2cccs2)=N/C1=C/n1c(=O)[nH]c2ccc(Cl)cc21

DAR-DIA-8b715a25-1
0.209

View
O=C1OC(c2cccs2)=N/C1=C/C1COc2ccc(Cl)cc21

DAR-DIA-8b715a25-13
0.209

View
O=C1OC(c2cccs2)=N/C1=C/n1ccc2ccc(Cl)cc21

DAR-DIA-8b715a25-3
0.202

View
O=C1OC(c2cccs2)=N/C1=C/C1CCOc2ccc(Cl)cc21

DAR-DIA-8b715a25-14
0.202

View
O=C1OC(c2cccs2)=N/C1=C/n1nnc2c(-c3ccccc3)cc(Cl)cc21

DAR-DIA-8b715a25-15
0.202

View
Cc1ccc(C2=N/C(=C\c3ccc(OC(=O)c4ccco4)cc3)C(=O)O2)cc1

MAR-LAB-ff9967db-39
0.200

View
COc1cc(Cl)cc2c1[nH]c(=O)n2/C=C1/N=C(c2cccs2)OC1=O

DAR-DIA-8b715a25-4
0.198

View
O=C1OC(c2ccccn2)=N/C1=C/c1ccc(N2CCOCC2)s1

DAR-DIA-8b715a25-18
0.193

View
C=CC(=O)N1N=C(c2cccs2)CC1c1ccc(OC)c(OC)c1

JOH-MR_-42fa5481-7
0.184

View
O=C1OC(c2cccnc2)=N/C1=C/c1ccc(N2CCOCC2)s1

DAR-DIA-8b715a25-19
0.182

View
O=C1OC(c2ccccc2Cl)=N/C1=C/c1ccc(N2CCOCC2)s1

DAR-DIA-8b715a25-17
0.180

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CS(=O)(=O)NCCc1ccc2ncsc2c1

ANT-DIA-b7f58f21-7
0.178

View
COC(=O)c1sccc1NC(=O)Nc1cn(CC(C)C)c(=O)c2ccccc12

LON-WEI-5e7d1b3e-56
0.178

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COC(=O)c1sccc1NC(=O)Nc1cn(CC(C)C)c(=O)c2ccccc12

LON-WEI-4d77710c-56
0.178

View
Cc1csc(C(=O)N/N=C/c2cccnc2)c1N

ROD-LAS-d5538ff9-7
0.177

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COc1ccc(N(Cc2cccs2)C(=O)Cn2c(=O)cnc3ccccc32)cc1

UNK-UNK-2ede4078-66
0.175

View
Cc1cc(C)c(C#N)c(SCC(=O)c2cccs2)n1

MAR-TRE-1c920f6f-53
0.175

View
CC(=O)Nc1cc(C#N)ccc1C

IND-SYN-2c708b29-4
0.175

View
O=C1OC(c2cccs2)=N/C1=C/n1cc(N2CCOCC2)c2ccc(Cl)cc21

DAR-DIA-8b715a25-16
0.173

View
CC(=O)c1c(OC(=O)c2ccco2)ccc2c(C)cc(=O)oc12

MAT-POS-ea426761-20
0.173

View
Cc1ccc(S(=O)(=O)NCc2ccco2)cc1C(=O)Nc1cccnc1

MAR-TRE-2fd8122f-95
0.172

View
O=C1OC(c2cccc3ccccc23)=N/C1=C/c1ccc(N2CCOCC2)s1

DAR-DIA-8b715a25-10
0.170

View
Cc1cn(C2C=CC(CO)O2)c(=O)[nH]c1=O

MAR-TRE-ebcc4ad6-37
0.169

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Cc1nnc2c(=O)n(CC(=O)NCc3cccs3)c3cccnc3n12

MAR-TRE-4b834d9a-37
0.168

View
COc1cccc2nnn(C3=N/C(=C/c4ccc(N5CCOCC5)s4)C(=O)O3)c12

DAR-DIA-8b715a25-7
0.168

View
O=C1c2ccccc2C(=O)N1CCCOc1csc(CCl)n1

MAR-TRE-36bf7dba-25
0.167

View
CN(C)c1ccc(C2CC(c3cccs3)=NN2C(=O)CCl)cc1

MAR-LAB-efb042c5-4
0.167

View
O=c1n(-c2ccccc2)ccn1-c1cccnc1

DAR-DIA-fc970077-3
0.167

View
O=C(/C=C/c1cccc([N+](=O)[O-])c1)c1ccccc1

DAV-IMP-59dd6621-10
0.167

View
O=C1OC(n2cnc3ccccc32)=N/C1=C/c1ccc(N2CCOCC2)s1

DAR-DIA-8b715a25-20
0.165

View
CC(=O)Nc1cc(N2CCCC2=O)ccc1C

MAK-UNK-7a704a63-18
0.164

View
CC(=O)Nc1cc(N2CCCC2=O)ccc1C

MAK-UNK-c8c8f7e2-41
0.164

View
COC(=O)/C=C1\SC(c2ccccc2)=NC1=O

MAT-POS-ea426761-7
0.164

View
Cc1ccc(-c2ccsc2)cn1

MAK-UNK-5e88aa6a-14
0.164

View
Cc1cccc(NC(=O)NCCC(=O)NCc2ccccn2)c1

AAR-UNI-c25c2f1e-98
0.163

View
CN1c2c(oc(=O)n(-c3ccccn3)c2=O)-c2ccccc2S1(=O)=O

HAO-BIO-c9aafde3-5
0.163

View
Cc1ccnc(F)c1NS(=O)(=O)/C=C/NC(=O)c1cccs1

AGN-NEW-9315dc74-1
0.163

View
Cc1ccnc(F)c1NS(=O)(=O)/C=C/NC(=O)c1cccs1

AGN-NEW-95323f67-6
0.163

View
Cc1coc(NC(=O)Nc2cccnc2)n1

DAR-DIA-842b4336-7
0.162

View
Cc1csc(NC(=O)CCCn2c(=O)[nH]c3ccccc3c2=O)n1

MAR-TRE-fd17a9b8-24
0.161

View
Cc1ncccc1NC(=O)c1csc(CCN)n1

MAR-TRE-67513f76-66
0.160

View
O=C(NC(NCCc1ccccc1)c1ccccc1)c1cccs1

MAK-UNK-194150d3-7
0.160

View
O=C1OC(n2nnc3cccc(F)c32)=N/C1=C/c1ccc(N2CCOCC2)s1

DAR-DIA-8b715a25-8
0.160

View
O=C1OC(n2nnc3ccc(Cl)cc32)=N/C1=C/c1ccc(N2CCOCC2)s1

DAR-DIA-8b715a25-9
0.160

View
Cc1ccncc1N1C(=O)[C@H](c2cccc(Cl)c2)CN(C)C1=O

PET-UNK-7a31b064-3
0.159

View
COc1ccc(C2CN=C(c3cccs3)N2C(=O)CCl)cc1OC

JOH-MR_-42fa5481-14
0.159

View
O=C1/C(=C\c2ccco2)CCC/C1=C\c1ccco1

AAR-POS-fca48359-14
0.159

View
O=C1/C(=C/c2ccco2)CCC/C1=C\c1ccco1

GUZ-UNI-5a173832-2
0.159

View
O=C(CCl)N1N=C(c2cccs2)CC1c1ccco1

NIM-UNI-13494739-10
0.159

View
Cc1ccncc1N[C@@H]1C[C@@H](c2ccccc2)C[C@H](N)O1

MIH-UNI-3396182e-10
0.159

View
Cc1cnsc1NC(=O)Cc1cccc(Cl)c1

PET-UNK-158bee2a-3
0.158

View
O=C(CCl)N1N=C(c2cccs2)CC1c1cccs1

NIM-UNI-13494739-9
0.158

View
CCn1c(=O)c(=O)n(CC(=O)NCc2cccs2)c2cccnc21

MAR-TRE-4b834d9a-40
0.157

View
COc1ccc(C2CC(c3cccs3)=NN2C(=O)CCl)cc1OC

MAT-POS-916a2c5a-1
0.157

View
Cc1ccncc1Cn1ccccc1=O

JAN-GHE-d851b096-6
0.157

View
Cc1cc(O)c2c(c1)C(=O)c1cccc(O)c1C2=O

MAR-TRE-ebcc4ad6-43
0.157

View
Cn1c(O)c(C2=NNC(c3cccs3)C2)c(=O)n(C)c1=O

MAT-POS-b5746674-94
0.157

View
N#CCc1nc(-c2cc3ccccc3oc2=O)cs1

MAR-TRE-1c920f6f-77
0.157

View
CCOC(=O)c1c(-c2ccco2)csc1NC(=O)CCl

MAR-TRE-6a44bbf2-96
0.157

View
O=C(O)C(C(=O)Oc1csc(CCl)n1)c1ccccc1

MAR-TRE-36bf7dba-30
0.156

View
Cc1ccc2nc(-c3ccc(N)cc3)sc2c1S(=O)(=O)O

AAR-POS-dddeddbf-1
0.156

View
Cc1nnc(CN2C3CCc4ccc(S(N)(=O)=O)cc4[N+]32C)s1

SAD-SAT-cefd50cc-9
0.156

View
CCCN1C(=O)[C@@H](CC(=O)NCCN(C)C)Sc2ncccc21

MAR-TRE-67513f76-34
0.156

View
O=C(CCl)N1CCN(Cc2cccs2)CC1

AAR-POS-0daf6b7e-17
0.155

View
O=C(CCl)N1CCN(Cc2cccs2)CC1

LON-WEI-8f408cad-5
0.155

View
N#Cc1nccc(Cc2cccs2)n1

MAK-UNK-ed378e62-19
0.155

View
C=CC(=O)N1CCN(Cc2cccs2)CC1

MAK-UNK-10dfa458-2
0.155

View
O=C(CCl)N1CCN(Cc2ccco2)CC1

MAK-UNK-7c9d1431-28
0.155

View
Cc1cc(C)c(C#N)c(SCC(=O)OCc2ccccc2)n1

MAR-TRE-1c920f6f-81
0.155

View
O=C(CCl)N1CCN(Cc2nc(-c3cccs3)no2)CC1

NAU-LAT-64f4b287-3
0.155

View
CC(C)C(NC(=O)Cc1c[nH]c2ccccc12)C(=O)Oc1csc(CCl)n1

MAR-TRE-36bf7dba-26
0.155

View
Cc1cc2c(=O)n(CC(=O)NCc3cccs3)c3cccnc3n2n1

MAR-TRE-4b834d9a-47
0.155

View
Cn1c(=O)oc2cc(CNc3ccc4scnc4c3)ccc21

WIL-UNI-2a57d06c-17
0.154

View
Cc1ccc(C)c(NC(=O)Cn2c(=O)n(Cc3cccs3)c(=O)c3ncccc32)c1

MAR-TRE-f6f5f473-57
0.154

View
Cc1ccc(S(=O)(=O)N2CCOCC2)cc1C(=O)Nc1cccnc1

KEI-TRE-d5e2018a-13
0.154

View
Cc1ccnnc1NC(=O)Cc1cccc(Cl)c1

EDG-MED-0da5ad92-15
0.154

View
N#Cc1ncc(-c2cccs2)[nH]1

MAK-UNK-7732b35b-14
0.154

View
Cc1ccncc1NC(=O)[C@H](CNS(C)(=O)=O)c1cccs1

DAN-RED-da448e80-17
0.153

View
Cc1ccccc1NC(=O)CC1SC(=O)N(c2ccccc2)C1=O

LON-WEI-4d77710c-75
0.153

View
Cc1ccccc1NC(=O)CC1SC(=O)N(c2ccccc2)C1=O

LON-WEI-5e7d1b3e-75
0.153

View
Cc1ccncc1N(CC=O)C(=O)Cc1cccc(Cl)c1

PET-UNK-bbe8d7ff-1
0.153

View
Cc1ccncc1NS(=O)(=O)/C=C/NC(=O)c1cccs1

AGN-NEW-95323f67-1
0.153

View
Cc1ccncc1NS(=O)(=O)/C=C/NC(=O)c1cccs1

AGN-NEW-9315dc74-5
0.153

View
Cc1ccncc1NC(=O)Nc1ccccc1

ALE-HEI-f28a35b5-1
0.153

View
Cc1ccc(NC(=O)Nc2cccnc2)s1

DAR-DIA-842b4336-3
0.153

View
Cc1ccncc1NC(=O)Nc1ccccc1

TRY-UNI-714a760b-4
0.153

View
Cc1ccc(CNC(=O)C[C@H]2Sc3ncccc3N(C)C2=O)o1

MAR-TRE-9c797165-6
0.152

View
O=C1Cc2cc(-c3nnco3)sc2-c2ccccc21

DOU-UNK-b5326f8f-12
0.152

View
O=c1[nH]c2cccnc2c(=O)n1Cc1ccco1

MAR-TRE-7f7bb9f0-35
0.152

View
Cc1ccc(NC(=O)c2csc(CCN)n2)c(C)n1

MAR-TRE-9c797165-91
0.152

View
Cc1nn(Cc2ccccc2)c(C)c1CNC(=O)CCl

MAR-TRE-6a44bbf2-23
0.152

View
Cc1ccc(Nc2nc(-c3ccccn3)cs2)c(C)c1

MAT-POS-b5746674-50
0.152

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Discussion:

Contributor: Matt Robinson, PostEra - Wed, 22 Jul 2020 01:37:25 +0000